N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 599453
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(cc(n1)C)NCC1ON=C(C1)CC)c1cnccc1
• Canonical SMILES: CCC1=NOC(C1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c1-3-13-8-14(22-21-13)10-18-15-7-11(2)19-16(20-15)12-5-4-6-17-9-12/h4-7,9,14H,3,8,10H2,1-2H3,(H,18,19,20)
• InChIKey: SNPOOCHQXXMWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.876968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2257915
• LogD (pH = 7.4): 2.748986
• Log P: 2.7619302
• 摩尔折射率: 96.0425 cm^3
• 极化性: 32.556957 Å^3
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.38
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 5